REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2a2m_1_A DATA FIRST_RESID 10 DATA SEQUENCE RKRTFAIPAS RLTGRLTTLK SDVPAADSLF WKLWNGSLDT AVQVLQTDYF DATA SEQUENCE KGIAAGTLDP NAYGSLXVQD GYYCFRGRDD YATAATCAQD ETLREFFKAK DATA SEQUENCE AKSYDEYNET YHQTWHLREA SGLIPGTDIK DYADYEAYVA GSLASPYXCV DATA SEQUENCE VXLPCEYLWP WIANFLDGYT PTNSLYRFWI EWNGGTPNGA YQXGNXLEQY DATA SEQUENCE RDKIDEDKAV EIFNTAXNYE LKVFTSSTIL T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.006 176.300 -0.490 0.000 0.893 10 R CA 0.000 55.715 56.100 -0.642 0.000 0.921 10 R CB 0.000 29.726 30.300 -0.958 0.000 0.687 11 K N 2.598 122.811 120.400 -0.311 0.000 2.504 11 K HA -0.027 4.293 4.320 -0.000 0.000 0.278 11 K C 0.075 176.572 176.600 -0.172 0.000 1.025 11 K CA 0.345 56.535 56.287 -0.162 0.000 1.093 11 K CB 0.394 32.825 32.500 -0.116 0.000 0.873 11 K HN 0.242 nan 8.250 nan 0.000 0.483 12 R N 3.520 123.903 120.500 -0.195 0.000 2.308 12 R HA 0.124 4.464 4.340 -0.000 0.000 0.325 12 R C -0.934 174.978 176.300 -0.646 0.000 1.161 12 R CA 0.098 55.872 56.100 -0.543 0.000 1.022 12 R CB 0.246 30.301 30.300 -0.409 0.000 1.091 12 R HN 0.678 nan 8.270 nan 0.000 0.497 13 T N 2.846 116.882 114.554 -0.863 0.000 2.916 13 T HA 0.437 4.787 4.350 -0.000 0.000 0.305 13 T C -0.702 173.390 174.700 -1.013 0.000 1.119 13 T CA -0.557 61.130 62.100 -0.688 0.000 1.008 13 T CB 0.775 69.452 68.868 -0.319 0.000 1.129 13 T HN 0.428 nan 8.240 nan 0.000 0.480 14 F N 2.122 121.907 119.950 -0.275 0.000 2.735 14 F HA 0.570 5.097 4.527 -0.000 0.000 0.308 14 F C 1.280 177.007 175.800 -0.122 0.000 1.112 14 F CA -0.657 57.191 58.000 -0.253 0.000 1.235 14 F CB 0.039 38.842 39.000 -0.329 0.000 1.027 14 F HN 0.682 nan 8.300 nan 0.000 0.528 15 A N 0.938 123.758 122.820 0.001 0.000 2.466 15 A HA 0.419 4.739 4.320 -0.000 0.000 0.238 15 A C 0.212 177.795 177.584 -0.002 0.000 1.074 15 A CA -0.180 51.869 52.037 0.021 0.000 0.774 15 A CB 0.033 19.035 19.000 0.003 0.000 1.015 15 A HN 0.314 nan 8.150 nan 0.000 0.498 16 I N 3.715 124.287 120.570 0.003 0.000 2.396 16 I HA 0.221 4.391 4.170 -0.000 0.000 0.289 16 I C -1.696 174.423 176.117 0.003 0.000 1.056 16 I CA -1.607 59.682 61.300 -0.017 0.000 1.365 16 I CB 1.047 39.031 38.000 -0.027 0.000 1.407 16 I HN 0.510 nan 8.210 nan 0.000 0.509 17 P HA 0.101 nan 4.420 nan 0.000 0.274 17 P C 0.408 177.712 177.300 0.006 0.000 1.237 17 P CA -0.355 62.744 63.100 -0.002 0.000 0.793 17 P CB 1.111 32.805 31.700 -0.011 0.000 0.977 18 A N 2.205 125.030 122.820 0.009 0.000 1.948 18 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 18 A C 2.246 179.835 177.584 0.009 0.000 1.177 18 A CA 2.545 54.590 52.037 0.012 0.000 0.636 18 A CB -1.835 17.172 19.000 0.012 0.000 0.815 18 A HN 0.688 nan 8.150 nan 0.000 0.449 19 S N -0.574 115.129 115.700 0.004 0.000 2.442 19 S HA -0.115 4.355 4.470 -0.000 0.000 0.236 19 S C 1.598 176.200 174.600 0.002 0.000 1.007 19 S CA 1.179 59.380 58.200 0.002 0.000 0.965 19 S CB -0.314 62.886 63.200 -0.001 0.000 0.773 19 S HN 0.641 nan 8.310 nan 0.000 0.504 20 R N 0.202 120.703 120.500 0.002 0.000 2.432 20 R HA 0.379 4.719 4.340 -0.000 0.000 0.260 20 R C -0.375 175.929 176.300 0.007 0.000 0.935 20 R CA -0.103 55.997 56.100 -0.000 0.000 1.080 20 R CB 0.074 30.368 30.300 -0.010 0.000 1.155 20 R HN 0.392 nan 8.270 nan 0.000 0.531 21 L N 2.580 123.812 121.223 0.015 0.000 2.399 21 L HA 0.147 4.487 4.340 -0.000 0.000 0.257 21 L C 0.280 177.162 176.870 0.020 0.000 1.236 21 L CA -0.154 54.702 54.840 0.026 0.000 1.144 21 L CB 0.009 42.087 42.059 0.032 0.000 1.379 21 L HN 0.095 nan 8.230 nan 0.000 0.414 22 T N -2.455 112.109 114.554 0.018 0.000 2.910 22 T HA 0.828 5.178 4.350 -0.000 0.000 0.287 22 T C 0.732 175.441 174.700 0.016 0.000 1.050 22 T CA -0.045 62.064 62.100 0.014 0.000 1.011 22 T CB 2.283 71.156 68.868 0.009 0.000 1.195 22 T HN 0.527 nan 8.240 nan 0.000 0.540 23 G N 1.614 110.421 108.800 0.012 0.000 2.591 23 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.298 23 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.298 23 G C 0.993 175.902 174.900 0.014 0.000 1.195 23 G CA 0.408 45.515 45.100 0.012 0.000 0.989 23 G HN 0.818 nan 8.290 nan 0.000 0.551 24 R N 0.301 120.812 120.500 0.017 0.000 2.193 24 R HA 0.073 4.413 4.340 -0.000 0.000 0.229 24 R C 2.482 178.797 176.300 0.024 0.000 1.110 24 R CA 1.282 57.393 56.100 0.018 0.000 0.988 24 R CB -0.565 29.747 30.300 0.021 0.000 0.871 24 R HN 0.575 nan 8.270 nan 0.000 0.458 25 L N 0.040 121.284 121.223 0.035 0.000 2.592 25 L HA 0.061 4.401 4.340 -0.000 0.000 0.227 25 L C 1.665 178.557 176.870 0.037 0.000 1.127 25 L CA 0.146 55.017 54.840 0.051 0.000 0.884 25 L CB -0.308 41.795 42.059 0.074 0.000 1.065 25 L HN 0.039 nan 8.230 nan 0.000 0.457 26 T N -0.226 114.342 114.554 0.023 0.000 2.685 26 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 26 T C 1.812 176.521 174.700 0.016 0.000 1.034 26 T CA 2.317 64.427 62.100 0.018 0.000 1.149 26 T CB -0.248 68.627 68.868 0.011 0.000 0.860 26 T HN 0.529 nan 8.240 nan 0.000 0.449 27 T N -0.649 113.912 114.554 0.012 0.000 3.086 27 T HA 0.327 4.677 4.350 -0.000 0.000 0.250 27 T C 0.483 175.188 174.700 0.007 0.000 1.074 27 T CA -0.462 61.641 62.100 0.006 0.000 0.988 27 T CB -0.345 68.521 68.868 -0.004 0.000 0.988 27 T HN 0.115 nan 8.240 nan 0.000 0.530 28 L N 2.762 123.997 121.223 0.020 0.000 2.534 28 L HA 0.303 4.643 4.340 -0.000 0.000 0.271 28 L C -0.035 176.854 176.870 0.031 0.000 1.178 28 L CA 0.237 55.092 54.840 0.026 0.000 0.907 28 L CB 0.007 42.103 42.059 0.062 0.000 1.164 28 L HN 0.130 nan 8.230 nan 0.000 0.482 29 K N 3.293 123.704 120.400 0.018 0.000 2.123 29 K HA 0.436 4.756 4.320 -0.000 0.000 0.248 29 K C 0.370 176.992 176.600 0.038 0.000 0.969 29 K CA -0.529 55.772 56.287 0.022 0.000 0.882 29 K CB 1.370 33.871 32.500 0.002 0.000 1.080 29 K HN 0.563 nan 8.250 nan 0.000 0.441 30 S N 0.845 116.579 115.700 0.056 0.000 2.663 30 S HA 0.033 4.503 4.470 -0.000 0.000 0.243 30 S C -0.751 173.925 174.600 0.126 0.000 1.009 30 S CA -0.503 57.758 58.200 0.102 0.000 0.988 30 S CB -0.207 63.060 63.200 0.111 0.000 0.896 30 S HN 0.677 nan 8.310 nan 0.000 0.502 31 D N 0.959 121.381 120.400 0.036 0.000 2.358 31 D HA 0.284 4.924 4.640 -0.000 0.000 0.244 31 D C 0.104 176.274 176.300 -0.216 0.000 1.163 31 D CA -0.670 53.319 54.000 -0.018 0.000 0.945 31 D CB 0.360 41.145 40.800 -0.026 0.000 1.152 31 D HN -0.107 nan 8.370 nan 0.000 0.451 32 V N 1.734 121.411 119.914 -0.395 0.000 2.584 32 V HA 0.075 4.195 4.120 -0.000 0.000 0.303 32 V C -1.787 174.062 176.094 -0.409 0.000 1.035 32 V CA -0.821 60.996 62.300 -0.805 0.000 1.172 32 V CB -0.297 31.275 31.823 -0.419 0.000 0.896 32 V HN 0.611 nan 8.190 nan 0.000 0.486 33 P HA 0.197 nan 4.420 nan 0.000 0.268 33 P C -0.152 177.223 177.300 0.125 0.000 1.208 33 P CA 0.019 62.986 63.100 -0.222 0.000 0.777 33 P CB 0.457 31.863 31.700 -0.491 0.000 0.875 34 A N 2.422 125.302 122.820 0.100 0.000 2.466 34 A HA 0.347 4.667 4.320 -0.000 0.000 0.238 34 A C 1.705 179.442 177.584 0.255 0.000 1.074 34 A CA 0.439 52.553 52.037 0.128 0.000 0.774 34 A CB -0.530 18.509 19.000 0.066 0.000 1.015 34 A HN 0.601 nan 8.150 nan 0.000 0.498 35 A N 0.945 123.840 122.820 0.124 0.000 2.024 35 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 35 A C 1.381 179.058 177.584 0.156 0.000 1.164 35 A CA 2.014 54.093 52.037 0.071 0.000 0.643 35 A CB -0.512 18.469 19.000 -0.031 0.000 0.806 35 A HN 0.910 nan 8.150 nan 0.000 0.451 36 D N 0.008 120.486 120.400 0.129 0.000 2.325 36 D HA 0.042 4.682 4.640 -0.000 0.000 0.225 36 D C 0.697 177.074 176.300 0.128 0.000 1.096 36 D CA 0.525 54.590 54.000 0.108 0.000 0.844 36 D CB -0.812 40.024 40.800 0.061 0.000 0.925 36 D HN 0.394 nan 8.370 nan 0.000 0.513 37 S N -0.316 115.500 115.700 0.194 0.000 2.600 37 S HA 0.104 4.574 4.470 -0.000 0.000 0.265 37 S C 1.181 175.865 174.600 0.139 0.000 1.325 37 S CA -0.831 57.460 58.200 0.151 0.000 1.002 37 S CB 1.381 64.673 63.200 0.154 0.000 0.921 37 S HN 0.079 nan 8.310 nan 0.000 0.554 38 L N 1.194 122.468 121.223 0.085 0.000 2.083 38 L HA 0.069 4.409 4.340 -0.000 0.000 0.209 38 L C 1.976 178.851 176.870 0.008 0.000 1.083 38 L CA 1.622 56.488 54.840 0.043 0.000 0.752 38 L CB -1.389 40.689 42.059 0.032 0.000 0.899 38 L HN 0.851 nan 8.230 nan 0.000 0.433 39 F N -0.625 119.239 119.950 -0.144 0.000 2.043 39 F HA -0.328 4.199 4.527 -0.000 0.000 0.297 39 F C 1.905 177.514 175.800 -0.319 0.000 1.118 39 F CA 2.363 60.187 58.000 -0.294 0.000 1.202 39 F CB -0.719 38.026 39.000 -0.426 0.000 0.965 39 F HN 0.149 nan 8.300 nan 0.000 0.482 40 W N 0.680 122.080 121.300 0.167 0.000 2.436 40 W HA -0.062 4.598 4.660 -0.000 0.000 0.284 40 W C 2.614 179.114 176.519 -0.032 0.000 1.225 40 W CA 0.954 58.344 57.345 0.074 0.000 1.271 40 W CB -0.373 29.190 29.460 0.172 0.000 1.114 40 W HN -0.028 nan 8.180 nan 0.000 0.559 41 K N 0.940 121.426 120.400 0.143 0.000 2.032 41 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 41 K C 1.751 178.278 176.600 -0.123 0.000 1.048 41 K CA 1.513 57.816 56.287 0.027 0.000 0.927 41 K CB -0.492 32.017 32.500 0.015 0.000 0.712 41 K HN 0.187 nan 8.250 nan 0.000 0.441 42 L N -0.012 121.020 121.223 -0.318 0.000 1.976 42 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 42 L C 2.608 179.053 176.870 -0.709 0.000 1.071 42 L CA 1.623 56.024 54.840 -0.732 0.000 0.746 42 L CB -0.839 40.436 42.059 -1.306 0.000 0.890 42 L HN 0.513 nan 8.230 nan 0.000 0.432 43 W N 1.737 122.599 121.300 -0.730 0.000 2.318 43 W HA -0.255 4.405 4.660 -0.000 0.000 0.313 43 W C 2.253 178.733 176.519 -0.066 0.000 1.221 43 W CA 1.853 59.020 57.345 -0.296 0.000 1.266 43 W CB -0.300 28.951 29.460 -0.347 0.000 1.150 43 W HN 0.297 nan 8.180 nan 0.000 0.496 44 N N 0.376 119.051 118.700 -0.043 0.000 2.166 44 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 44 N C 1.885 177.282 175.510 -0.187 0.000 1.019 44 N CA 1.929 54.921 53.050 -0.097 0.000 0.856 44 N CB -1.307 37.222 38.487 0.070 0.000 0.993 44 N HN 0.291 nan 8.380 nan 0.000 0.426 45 G N -0.227 108.479 108.800 -0.157 0.000 2.534 45 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 45 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 45 G C 1.192 176.005 174.900 -0.145 0.000 1.128 45 G CA 0.999 46.025 45.100 -0.123 0.000 0.784 45 G HN 0.486 nan 8.290 nan 0.000 0.542 46 S N -0.450 115.118 115.700 -0.221 0.000 2.593 46 S HA 0.231 4.701 4.470 -0.000 0.000 0.236 46 S C 1.685 176.010 174.600 -0.459 0.000 0.991 46 S CA -0.247 57.816 58.200 -0.229 0.000 0.963 46 S CB 0.375 63.559 63.200 -0.028 0.000 0.865 46 S HN 0.090 nan 8.310 nan 0.000 0.488 47 L N 2.673 123.571 121.223 -0.542 0.000 2.131 47 L HA 0.018 4.358 4.340 -0.000 0.000 0.210 47 L C 1.902 178.564 176.870 -0.347 0.000 1.092 47 L CA 2.080 56.550 54.840 -0.617 0.000 0.759 47 L CB -0.829 40.971 42.059 -0.432 0.000 0.903 47 L HN 0.367 nan 8.230 nan 0.000 0.435 48 D N -1.677 118.589 120.400 -0.224 0.000 2.149 48 D HA -0.193 4.447 4.640 -0.000 0.000 0.198 48 D C 1.867 178.079 176.300 -0.148 0.000 0.990 48 D CA 1.696 55.610 54.000 -0.143 0.000 0.839 48 D CB 0.087 40.824 40.800 -0.105 0.000 0.948 48 D HN 0.384 nan 8.370 nan 0.000 0.460 49 T N -0.476 113.969 114.554 -0.183 0.000 2.777 49 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 49 T C 1.985 176.594 174.700 -0.152 0.000 1.040 49 T CA 1.414 63.422 62.100 -0.153 0.000 1.141 49 T CB -0.569 68.206 68.868 -0.155 0.000 0.868 49 T HN 0.271 nan 8.240 nan 0.000 0.444 50 A N 1.157 123.821 122.820 -0.260 0.000 1.883 50 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 50 A C 2.585 180.127 177.584 -0.069 0.000 1.186 50 A CA 1.563 53.459 52.037 -0.235 0.000 0.624 50 A CB -1.167 17.420 19.000 -0.689 0.000 0.822 50 A HN 0.352 nan 8.150 nan 0.000 0.444 51 V N 0.010 119.877 119.914 -0.077 0.000 2.392 51 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 51 V C 2.690 178.741 176.094 -0.072 0.000 1.059 51 V CA 2.052 64.333 62.300 -0.032 0.000 1.051 51 V CB -0.700 31.111 31.823 -0.021 0.000 0.658 51 V HN 0.551 nan 8.190 nan 0.000 0.455 52 Q N -0.540 119.220 119.800 -0.068 0.000 2.224 52 Q HA -0.088 4.252 4.340 -0.000 0.000 0.203 52 Q C 2.361 178.338 176.000 -0.039 0.000 0.970 52 Q CA 1.180 56.950 55.803 -0.055 0.000 0.865 52 Q CB -0.478 28.229 28.738 -0.052 0.000 0.922 52 Q HN 0.574 nan 8.270 nan 0.000 0.445 53 V N 1.193 121.087 119.914 -0.035 0.000 2.343 53 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 53 V C 2.365 178.425 176.094 -0.057 0.000 1.051 53 V CA 1.322 63.612 62.300 -0.017 0.000 1.036 53 V CB -0.605 31.200 31.823 -0.030 0.000 0.654 53 V HN 0.287 nan 8.190 nan 0.000 0.451 54 L N -0.359 120.768 121.223 -0.160 0.000 2.191 54 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 54 L C 2.398 179.187 176.870 -0.135 0.000 1.103 54 L CA 1.118 55.806 54.840 -0.252 0.000 0.769 54 L CB -0.459 41.328 42.059 -0.454 0.000 0.908 54 L HN 0.359 nan 8.230 nan 0.000 0.438 55 Q N -0.096 119.650 119.800 -0.089 0.000 2.403 55 Q HA 0.041 4.381 4.340 -0.000 0.000 0.203 55 Q C 0.806 176.788 176.000 -0.029 0.000 0.932 55 Q CA 0.262 56.027 55.803 -0.062 0.000 0.945 55 Q CB -0.200 28.503 28.738 -0.057 0.000 1.045 55 Q HN 0.531 nan 8.270 nan 0.000 0.511 56 T N -1.687 112.870 114.554 0.006 0.000 2.898 56 T HA 0.088 4.438 4.350 -0.000 0.000 0.301 56 T C 0.795 175.483 174.700 -0.019 0.000 1.049 56 T CA -0.580 61.530 62.100 0.016 0.000 1.095 56 T CB 1.074 69.979 68.868 0.062 0.000 0.976 56 T HN -0.119 nan 8.240 nan 0.000 0.539 57 D N -0.082 120.300 120.400 -0.029 0.000 2.182 57 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 57 D C 1.361 177.577 176.300 -0.139 0.000 0.986 57 D CA 1.220 55.178 54.000 -0.069 0.000 0.847 57 D CB -0.434 40.336 40.800 -0.050 0.000 0.942 57 D HN 0.752 nan 8.370 nan 0.000 0.467 58 Y N 0.244 120.380 120.300 -0.272 0.000 2.097 58 Y HA -0.281 4.269 4.550 -0.000 0.000 0.282 58 Y C 1.993 177.470 175.900 -0.706 0.000 1.152 58 Y CA 1.677 59.481 58.100 -0.492 0.000 1.136 58 Y CB -0.419 37.700 38.460 -0.568 0.000 0.975 58 Y HN -0.132 nan 8.280 nan 0.000 0.498 59 F N 0.209 120.027 119.950 -0.220 0.000 2.367 59 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 59 F C 2.170 177.768 175.800 -0.337 0.000 1.094 59 F CA 1.181 58.952 58.000 -0.382 0.000 1.409 59 F CB -0.506 38.254 39.000 -0.401 0.000 1.064 59 F HN -0.062 nan 8.300 nan 0.000 0.528 60 K N -0.057 120.266 120.400 -0.128 0.000 2.097 60 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 60 K C 2.438 178.922 176.600 -0.194 0.000 1.049 60 K CA 1.222 57.429 56.287 -0.134 0.000 0.933 60 K CB -0.789 31.648 32.500 -0.105 0.000 0.717 60 K HN 0.350 nan 8.250 nan 0.000 0.442 61 G N 1.463 110.081 108.800 -0.304 0.000 2.402 61 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 61 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 61 G C 1.431 176.036 174.900 -0.492 0.000 1.162 61 G CA 0.353 45.224 45.100 -0.382 0.000 0.777 61 G HN 0.038 nan 8.290 nan 0.000 0.539 62 I N 1.975 122.158 120.570 -0.646 0.000 2.127 62 I HA -0.186 3.984 4.170 -0.000 0.000 0.241 62 I C 3.267 179.237 176.117 -0.246 0.000 1.075 62 I CA 1.461 62.407 61.300 -0.591 0.000 1.334 62 I CB -1.293 36.340 38.000 -0.612 0.000 1.040 62 I HN 0.269 nan 8.210 nan 0.000 0.405 63 A N 0.533 123.256 122.820 -0.162 0.000 1.933 63 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 63 A C 2.410 179.977 177.584 -0.030 0.000 1.175 63 A CA 1.857 53.865 52.037 -0.048 0.000 0.628 63 A CB -0.604 18.392 19.000 -0.007 0.000 0.814 63 A HN 0.445 nan 8.150 nan 0.000 0.444 64 A N -2.176 120.607 122.820 -0.062 0.000 2.132 64 A HA 0.414 4.734 4.320 -0.000 0.000 0.213 64 A C 1.849 179.428 177.584 -0.009 0.000 1.154 64 A CA 1.234 53.252 52.037 -0.031 0.000 0.753 64 A CB -0.715 18.257 19.000 -0.046 0.000 0.826 64 A HN 1.878 nan 8.150 nan 0.000 0.469 65 G N -0.975 107.826 108.800 0.002 0.000 2.136 65 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.242 65 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.242 65 G C 0.732 175.718 174.900 0.143 0.000 0.989 65 G CA 1.389 46.565 45.100 0.127 0.000 0.682 65 G HN 1.359 nan 8.290 nan 0.000 0.522 66 T N -2.382 112.180 114.554 0.013 0.000 3.040 66 T HA 0.532 4.882 4.350 -0.000 0.000 0.266 66 T C 0.915 175.576 174.700 -0.066 0.000 1.005 66 T CA 0.327 62.428 62.100 0.003 0.000 0.906 66 T CB 0.630 69.480 68.868 -0.029 0.000 1.082 66 T HN 0.998 nan 8.240 nan 0.000 0.531 67 L N 3.764 124.830 121.223 -0.261 0.000 2.601 67 L HA 0.214 4.554 4.340 -0.000 0.000 0.277 67 L C 0.157 176.971 176.870 -0.093 0.000 1.219 67 L CA -0.006 54.593 54.840 -0.400 0.000 0.915 67 L CB -0.159 41.295 42.059 -1.008 0.000 1.160 67 L HN 0.189 nan 8.230 nan 0.000 0.494 68 D N 7.341 127.717 120.400 -0.039 0.000 2.520 68 D HA -0.003 4.637 4.640 -0.000 0.000 0.243 68 D C -1.707 174.698 176.300 0.175 0.000 1.160 68 D CA -1.403 52.639 54.000 0.071 0.000 0.877 68 D CB 1.282 42.112 40.800 0.049 0.000 1.150 68 D HN 0.424 nan 8.370 nan 0.000 0.494 69 P HA -0.120 nan 4.420 nan 0.000 0.219 69 P C 0.896 178.401 177.300 0.342 0.000 1.146 69 P CA 0.840 64.149 63.100 0.348 0.000 0.808 69 P CB 0.232 32.077 31.700 0.242 0.000 0.779 70 N N -0.446 118.392 118.700 0.231 0.000 2.270 70 N HA -0.082 4.658 4.740 -0.000 0.000 0.181 70 N C 1.689 177.316 175.510 0.195 0.000 1.016 70 N CA 1.350 54.520 53.050 0.201 0.000 0.870 70 N CB -0.479 38.089 38.487 0.135 0.000 0.979 70 N HN 0.108 nan 8.380 nan 0.000 0.431 71 A N 0.852 123.780 122.820 0.180 0.000 1.898 71 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 71 A C 2.114 179.853 177.584 0.258 0.000 1.181 71 A CA 0.917 53.057 52.037 0.171 0.000 0.620 71 A CB -0.969 18.100 19.000 0.115 0.000 0.819 71 A HN 0.372 nan 8.150 nan 0.000 0.442 72 Y N 0.855 121.284 120.300 0.215 0.000 2.128 72 Y HA -0.117 4.433 4.550 -0.000 0.000 0.284 72 Y C 2.423 178.526 175.900 0.338 0.000 1.154 72 Y CA 1.758 60.060 58.100 0.337 0.000 1.149 72 Y CB -0.748 37.978 38.460 0.443 0.000 0.976 72 Y HN 0.210 nan 8.280 nan 0.000 0.505 73 G N -1.390 107.607 108.800 0.329 0.000 2.394 73 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.215 73 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.215 73 G C 1.890 176.837 174.900 0.079 0.000 1.165 73 G CA 0.873 46.143 45.100 0.283 0.000 0.784 73 G HN 0.471 nan 8.290 nan 0.000 0.535 74 S N -0.370 115.399 115.700 0.115 0.000 2.365 74 S HA -0.073 4.397 4.470 -0.000 0.000 0.225 74 S C 1.455 176.038 174.600 -0.028 0.000 1.039 74 S CA 0.834 59.067 58.200 0.055 0.000 1.033 74 S CB -0.391 62.850 63.200 0.069 0.000 0.887 74 S HN 0.205 nan 8.310 nan 0.000 0.447 78 Q N 0.603 120.325 119.800 -0.130 0.000 2.124 78 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 78 Q C 1.520 177.479 176.000 -0.069 0.000 0.977 78 Q CA 1.880 57.631 55.803 -0.087 0.000 0.850 78 Q CB -0.093 28.586 28.738 -0.099 0.000 0.901 78 Q HN 0.645 nan 8.270 nan 0.000 0.429 79 D N 0.003 120.316 120.400 -0.145 0.000 2.178 79 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 79 D C 1.868 177.862 176.300 -0.510 0.000 0.974 79 D CA 1.262 55.176 54.000 -0.143 0.000 0.841 79 D CB -0.388 40.434 40.800 0.037 0.000 0.953 79 D HN 0.365 nan 8.370 nan 0.000 0.478 80 G N 0.171 108.351 108.800 -1.033 0.000 2.459 80 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.217 80 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.217 80 G C 1.592 175.782 174.900 -1.183 0.000 1.183 80 G CA 0.896 44.848 45.100 -1.913 0.000 0.776 80 G HN 0.326 nan 8.290 nan 0.000 0.552 81 Y N 0.368 120.324 120.300 -0.574 0.000 2.102 81 Y HA -0.315 4.235 4.550 -0.000 0.000 0.280 81 Y C 2.486 178.283 175.900 -0.171 0.000 1.178 81 Y CA 2.241 60.219 58.100 -0.204 0.000 1.146 81 Y CB -0.583 37.825 38.460 -0.085 0.000 0.968 81 Y HN 0.286 nan 8.280 nan 0.000 0.504 82 Y N -0.096 120.061 120.300 -0.238 0.000 2.145 82 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 82 Y C 2.453 178.164 175.900 -0.315 0.000 1.145 82 Y CA 1.820 59.749 58.100 -0.285 0.000 1.148 82 Y CB -0.949 37.398 38.460 -0.188 0.000 0.981 82 Y HN 0.284 nan 8.280 nan 0.000 0.507 83 C N -0.075 119.127 119.300 -0.163 0.000 2.450 83 C HA -0.091 4.369 4.460 -0.000 0.000 0.279 83 C C 2.501 177.503 174.990 0.020 0.000 1.335 83 C CA 0.404 59.410 59.018 -0.019 0.000 1.749 83 C CB -1.733 26.100 27.740 0.156 0.000 1.963 83 C HN 0.568 nan 8.230 nan 0.000 0.501 84 F N 1.634 121.491 119.950 -0.154 0.000 2.102 84 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 84 F C 2.576 178.228 175.800 -0.247 0.000 1.105 84 F CA 1.240 59.153 58.000 -0.144 0.000 1.239 84 F CB -1.047 37.857 39.000 -0.161 0.000 0.991 84 F HN 0.204 nan 8.300 nan 0.000 0.474 85 R N -0.214 120.144 120.500 -0.236 0.000 2.092 85 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 85 R C 2.563 178.600 176.300 -0.438 0.000 1.119 85 R CA 1.117 56.988 56.100 -0.382 0.000 0.970 85 R CB -1.181 28.778 30.300 -0.569 0.000 0.864 85 R HN 0.385 nan 8.270 nan 0.000 0.440 86 G N 1.413 109.870 108.800 -0.570 0.000 2.440 86 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 86 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 86 G C 1.488 175.996 174.900 -0.653 0.000 1.154 86 G CA 0.321 44.972 45.100 -0.749 0.000 0.767 86 G HN 0.169 nan 8.290 nan 0.000 0.552 87 R N 0.874 121.141 120.500 -0.389 0.000 2.083 87 R HA -0.105 4.235 4.340 -0.000 0.000 0.237 87 R C 1.983 178.201 176.300 -0.136 0.000 1.137 87 R CA 1.919 57.918 56.100 -0.168 0.000 0.951 87 R CB -0.707 29.648 30.300 0.092 0.000 0.851 87 R HN 0.213 nan 8.270 nan 0.000 0.434 88 D N 0.883 121.188 120.400 -0.158 0.000 2.149 88 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 88 D C 1.497 177.667 176.300 -0.217 0.000 0.990 88 D CA 1.210 55.117 54.000 -0.156 0.000 0.839 88 D CB -0.358 40.350 40.800 -0.153 0.000 0.948 88 D HN 0.293 nan 8.370 nan 0.000 0.460 89 D N -0.379 119.819 120.400 -0.337 0.000 2.144 89 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 89 D C 1.967 177.989 176.300 -0.464 0.000 0.984 89 D CA 0.736 54.477 54.000 -0.433 0.000 0.834 89 D CB -0.408 40.040 40.800 -0.587 0.000 0.955 89 D HN 0.322 nan 8.370 nan 0.000 0.465 90 Y N 1.313 121.377 120.300 -0.394 0.000 2.242 90 Y HA -0.058 4.492 4.550 -0.000 0.000 0.291 90 Y C 2.479 178.241 175.900 -0.230 0.000 1.137 90 Y CA 0.824 58.711 58.100 -0.355 0.000 1.181 90 Y CB -0.605 37.674 38.460 -0.302 0.000 0.989 90 Y HN -0.077 nan 8.280 nan 0.000 0.527 91 A N -0.532 122.270 122.820 -0.031 0.000 1.883 91 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 91 A C 2.309 179.854 177.584 -0.065 0.000 1.186 91 A CA 2.371 54.391 52.037 -0.029 0.000 0.624 91 A CB -1.255 17.721 19.000 -0.039 0.000 0.822 91 A HN 0.410 nan 8.150 nan 0.000 0.444 92 T N 0.391 114.866 114.554 -0.130 0.000 2.684 92 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 92 T C 2.232 176.829 174.700 -0.172 0.000 1.036 92 T CA 1.792 63.804 62.100 -0.147 0.000 1.148 92 T CB -0.540 68.215 68.868 -0.189 0.000 0.863 92 T HN 0.622 nan 8.240 nan 0.000 0.436 93 A N 1.428 124.066 122.820 -0.304 0.000 1.940 93 A HA 0.098 4.418 4.320 -0.000 0.000 0.219 93 A C 2.640 180.168 177.584 -0.093 0.000 1.176 93 A CA 1.942 53.708 52.037 -0.452 0.000 0.631 93 A CB -1.106 17.186 19.000 -1.179 0.000 0.814 93 A HN 0.522 nan 8.150 nan 0.000 0.446 94 A N -1.049 121.813 122.820 0.071 0.000 1.877 94 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 94 A C 2.290 179.942 177.584 0.112 0.000 1.186 94 A CA 2.268 54.446 52.037 0.235 0.000 0.620 94 A CB -1.312 17.799 19.000 0.185 0.000 0.822 94 A HN 0.424 nan 8.150 nan 0.000 0.443 95 T N -1.031 113.545 114.554 0.036 0.000 2.833 95 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 95 T C 1.512 176.220 174.700 0.014 0.000 1.054 95 T CA 1.576 63.685 62.100 0.015 0.000 1.135 95 T CB -0.518 68.341 68.868 -0.014 0.000 0.869 95 T HN 0.533 nan 8.240 nan 0.000 0.466 96 C N 1.919 121.221 119.300 0.003 0.000 2.673 96 C HA 0.653 5.113 4.460 -0.000 0.000 0.274 96 C C 1.524 176.540 174.990 0.044 0.000 1.276 96 C CA -1.623 57.395 59.018 -0.000 0.000 1.701 96 C CB -1.797 25.914 27.740 -0.048 0.000 1.836 96 C HN 0.569 nan 8.230 nan 0.000 0.596 97 A N 0.613 123.493 122.820 0.100 0.000 2.511 97 A HA 0.161 4.481 4.320 -0.000 0.000 0.242 97 A C 1.001 178.629 177.584 0.073 0.000 1.069 97 A CA 0.182 52.310 52.037 0.151 0.000 0.763 97 A CB 0.260 19.376 19.000 0.194 0.000 1.001 97 A HN 0.669 nan 8.150 nan 0.000 0.498 98 Q N 0.081 119.912 119.800 0.052 0.000 2.389 98 Q HA 0.046 4.386 4.340 -0.000 0.000 0.204 98 Q C -0.373 175.648 176.000 0.035 0.000 0.944 98 Q CA 1.189 57.012 55.803 0.033 0.000 0.908 98 Q CB 0.164 28.916 28.738 0.023 0.000 1.002 98 Q HN 0.966 nan 8.270 nan 0.000 0.493 99 D N -2.541 117.876 120.400 0.028 0.000 2.643 99 D HA 0.010 4.650 4.640 -0.000 0.000 0.283 99 D C 0.133 176.447 176.300 0.023 0.000 1.242 99 D CA -0.596 53.426 54.000 0.037 0.000 0.863 99 D CB 0.476 41.321 40.800 0.075 0.000 1.382 99 D HN -0.198 nan 8.370 nan 0.000 0.444 100 E N -0.288 119.929 120.200 0.028 0.000 2.150 100 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 100 E C 1.364 177.971 176.600 0.012 0.000 0.985 100 E CA 1.931 58.344 56.400 0.021 0.000 0.814 100 E CB -0.418 29.295 29.700 0.021 0.000 0.752 100 E HN 0.512 nan 8.360 nan 0.000 0.466 101 T N 0.688 115.254 114.554 0.019 0.000 2.708 101 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 101 T C 1.748 176.417 174.700 -0.050 0.000 1.037 101 T CA 1.278 63.388 62.100 0.016 0.000 1.146 101 T CB -0.210 68.697 68.868 0.064 0.000 0.865 101 T HN 0.140 nan 8.240 nan 0.000 0.435 102 L N 0.371 121.506 121.223 -0.146 0.000 2.156 102 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 102 L C 2.871 179.537 176.870 -0.339 0.000 1.095 102 L CA 1.000 55.585 54.840 -0.424 0.000 0.770 102 L CB -0.438 41.300 42.059 -0.535 0.000 0.914 102 L HN 0.164 nan 8.230 nan 0.000 0.439 103 R N 0.582 121.042 120.500 -0.067 0.000 2.083 103 R HA -0.214 4.126 4.340 -0.000 0.000 0.237 103 R C 2.085 178.409 176.300 0.040 0.000 1.137 103 R CA 1.913 58.049 56.100 0.059 0.000 0.951 103 R CB -0.081 30.255 30.300 0.059 0.000 0.851 103 R HN 0.428 nan 8.270 nan 0.000 0.434 104 E N -0.613 119.593 120.200 0.009 0.000 2.072 104 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 104 E C 1.760 178.363 176.600 0.005 0.000 0.985 104 E CA 1.201 57.611 56.400 0.016 0.000 0.801 104 E CB -0.227 29.487 29.700 0.022 0.000 0.750 104 E HN 0.292 nan 8.360 nan 0.000 0.452 105 F N 0.933 120.778 119.950 -0.175 0.000 2.069 105 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 105 F C 1.809 177.539 175.800 -0.118 0.000 1.113 105 F CA 1.410 59.285 58.000 -0.208 0.000 1.214 105 F CB -0.185 38.600 39.000 -0.358 0.000 0.978 105 F HN -0.083 nan 8.300 nan 0.000 0.474 106 F N 0.899 120.849 119.950 -0.000 0.000 2.171 106 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 106 F C 2.315 178.024 175.800 -0.152 0.000 1.090 106 F CA 1.073 59.038 58.000 -0.059 0.000 1.293 106 F CB -1.253 37.824 39.000 0.127 0.000 1.013 106 F HN -0.089 nan 8.300 nan 0.000 0.486 107 K N 0.310 120.760 120.400 0.082 0.000 2.057 107 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 107 K C 2.326 178.884 176.600 -0.071 0.000 1.049 107 K CA 1.278 57.573 56.287 0.013 0.000 0.931 107 K CB -0.937 31.576 32.500 0.022 0.000 0.714 107 K HN 0.249 nan 8.250 nan 0.000 0.440 108 A N 2.024 124.764 122.820 -0.133 0.000 1.933 108 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 108 A C 2.064 179.498 177.584 -0.250 0.000 1.175 108 A CA 1.414 53.351 52.037 -0.168 0.000 0.628 108 A CB -0.181 18.713 19.000 -0.177 0.000 0.814 108 A HN 0.117 nan 8.150 nan 0.000 0.444 109 K N -0.080 120.041 120.400 -0.466 0.000 2.057 109 K HA -0.005 4.315 4.320 -0.000 0.000 0.206 109 K C 2.271 178.642 176.600 -0.382 0.000 1.050 109 K CA 1.265 57.175 56.287 -0.628 0.000 0.935 109 K CB -0.823 30.836 32.500 -1.403 0.000 0.715 109 K HN 0.441 nan 8.250 nan 0.000 0.439 110 A N 1.799 124.456 122.820 -0.271 0.000 1.908 110 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 110 A C 2.188 179.810 177.584 0.064 0.000 1.181 110 A CA 2.120 54.132 52.037 -0.042 0.000 0.627 110 A CB -0.332 18.672 19.000 0.006 0.000 0.818 110 A HN 0.221 nan 8.150 nan 0.000 0.445 111 K N 0.270 120.681 120.400 0.017 0.000 2.097 111 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 111 K C 2.084 178.734 176.600 0.085 0.000 1.050 111 K CA 1.861 58.176 56.287 0.047 0.000 0.938 111 K CB -0.494 32.011 32.500 0.008 0.000 0.718 111 K HN 0.330 nan 8.250 nan 0.000 0.442 112 S N -0.229 115.517 115.700 0.076 0.000 2.368 112 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 112 S C 1.612 176.355 174.600 0.239 0.000 1.030 112 S CA 1.158 59.424 58.200 0.110 0.000 0.999 112 S CB -0.483 62.764 63.200 0.079 0.000 0.844 112 S HN 0.327 nan 8.310 nan 0.000 0.459 113 Y N 2.195 122.612 120.300 0.196 0.000 2.165 113 Y HA -0.152 4.398 4.550 -0.000 0.000 0.286 113 Y C 2.389 178.455 175.900 0.277 0.000 1.155 113 Y CA 1.206 59.493 58.100 0.312 0.000 1.164 113 Y CB -0.503 38.052 38.460 0.158 0.000 0.978 113 Y HN 0.193 nan 8.280 nan 0.000 0.513 114 D N -0.054 120.538 120.400 0.319 0.000 2.123 114 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 114 D C 1.952 178.364 176.300 0.187 0.000 0.992 114 D CA 1.498 55.641 54.000 0.239 0.000 0.833 114 D CB -0.214 40.680 40.800 0.156 0.000 0.954 114 D HN 0.494 nan 8.370 nan 0.000 0.455 115 E N -0.570 119.714 120.200 0.140 0.000 2.051 115 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 115 E C 2.044 178.670 176.600 0.042 0.000 0.991 115 E CA 0.646 57.089 56.400 0.072 0.000 0.799 115 E CB -0.214 29.510 29.700 0.040 0.000 0.748 115 E HN 0.321 nan 8.360 nan 0.000 0.449 116 Y N 2.204 122.475 120.300 -0.050 0.000 2.224 116 Y HA -0.173 4.377 4.550 -0.000 0.000 0.289 116 Y C 1.715 177.575 175.900 -0.068 0.000 1.146 116 Y CA 1.383 59.395 58.100 -0.148 0.000 1.182 116 Y CB -0.101 38.193 38.460 -0.277 0.000 0.983 116 Y HN -0.024 nan 8.280 nan 0.000 0.524 117 N N 0.575 119.313 118.700 0.063 0.000 2.520 117 N HA -0.134 4.606 4.740 -0.000 0.000 0.185 117 N C 1.466 176.963 175.510 -0.022 0.000 1.068 117 N CA 0.952 54.075 53.050 0.121 0.000 0.911 117 N CB -0.261 38.467 38.487 0.402 0.000 0.961 117 N HN 0.436 nan 8.380 nan 0.000 0.446 118 E N 0.219 120.404 120.200 -0.025 0.000 2.171 118 E HA -0.114 4.236 4.350 -0.000 0.000 0.197 118 E C 1.543 178.067 176.600 -0.126 0.000 0.997 118 E CA 0.903 57.311 56.400 0.014 0.000 0.810 118 E CB -0.505 29.191 29.700 -0.007 0.000 0.738 118 E HN 0.379 nan 8.360 nan 0.000 0.467 119 T N 0.615 114.935 114.554 -0.389 0.000 2.699 119 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 119 T C 1.660 176.218 174.700 -0.236 0.000 1.036 119 T CA 1.521 63.346 62.100 -0.459 0.000 1.147 119 T CB -0.409 67.883 68.868 -0.960 0.000 0.862 119 T HN 0.225 nan 8.240 nan 0.000 0.446 120 Y N 0.614 120.842 120.300 -0.119 0.000 2.263 120 Y HA -0.031 4.519 4.550 -0.000 0.000 0.292 120 Y C 2.743 178.714 175.900 0.117 0.000 1.130 120 Y CA 0.513 58.602 58.100 -0.020 0.000 1.179 120 Y CB -0.569 37.704 38.460 -0.312 0.000 0.998 120 Y HN 0.360 nan 8.280 nan 0.000 0.532 121 H N -0.288 118.982 119.070 0.333 0.000 2.363 121 H HA -0.073 4.483 4.556 -0.000 0.000 0.301 121 H C 1.811 177.152 175.328 0.022 0.000 1.074 121 H CA 1.608 57.781 56.048 0.207 0.000 1.354 121 H CB -0.142 29.702 29.762 0.137 0.000 1.397 121 H HN 0.479 nan 8.280 nan 0.000 0.516 122 Q N -0.470 119.367 119.800 0.062 0.000 2.084 122 Q HA -0.001 4.339 4.340 -0.000 0.000 0.194 122 Q C 2.243 178.024 176.000 -0.365 0.000 0.969 122 Q CA 1.284 57.011 55.803 -0.127 0.000 0.829 122 Q CB 0.188 28.882 28.738 -0.073 0.000 0.904 122 Q HN 0.261 nan 8.270 nan 0.000 0.464 123 T N -0.240 114.167 114.554 -0.244 0.000 2.857 123 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 123 T C 0.791 175.202 174.700 -0.481 0.000 1.048 123 T CA 0.992 62.885 62.100 -0.344 0.000 1.139 123 T CB -0.172 68.550 68.868 -0.243 0.000 0.874 123 T HN 0.354 nan 8.240 nan 0.000 0.455 124 W N 0.593 121.832 121.300 -0.102 0.000 3.220 124 W HA 0.291 4.951 4.660 -0.000 0.000 0.328 124 W C 0.336 176.971 176.519 0.194 0.000 1.205 124 W CA -0.457 56.954 57.345 0.110 0.000 1.773 124 W CB -0.031 29.541 29.460 0.186 0.000 1.086 124 W HN 0.351 nan 8.180 nan 0.000 0.622 125 H N -0.630 118.615 119.070 0.291 0.000 2.862 125 H HA -0.157 4.399 4.556 -0.000 0.000 0.290 125 H C -0.291 175.209 175.328 0.288 0.000 1.211 125 H CA 0.989 57.178 56.048 0.235 0.000 1.140 125 H CB -2.076 27.775 29.762 0.148 0.000 1.341 125 H HN 0.148 nan 8.280 nan 0.000 0.392 126 L N 0.446 121.932 121.223 0.439 0.000 2.282 126 L HA 0.339 4.679 4.340 -0.000 0.000 0.288 126 L C 1.767 178.936 176.870 0.498 0.000 1.033 126 L CA -0.271 54.844 54.840 0.458 0.000 0.807 126 L CB 1.929 44.297 42.059 0.515 0.000 1.209 126 L HN 0.037 nan 8.230 nan 0.000 0.423 127 R N 2.079 122.765 120.500 0.311 0.000 2.066 127 R HA 0.070 4.410 4.340 -0.000 0.000 0.224 127 R C -0.078 176.197 176.300 -0.041 0.000 1.122 127 R CA 0.902 57.098 56.100 0.160 0.000 0.974 127 R CB 0.565 30.909 30.300 0.073 0.000 0.871 127 R HN 0.860 nan 8.270 nan 0.000 0.435 128 E N -3.428 116.717 120.200 -0.092 0.000 2.403 128 E HA 0.195 4.545 4.350 -0.000 0.000 0.280 128 E C -0.493 176.122 176.600 0.025 0.000 1.101 128 E CA -0.072 56.120 56.400 -0.346 0.000 0.856 128 E CB 0.602 30.192 29.700 -0.184 0.000 1.303 128 E HN -0.033 nan 8.360 nan 0.000 0.441 129 A N 1.297 124.169 122.820 0.086 0.000 1.940 129 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 129 A C 2.128 179.854 177.584 0.237 0.000 1.176 129 A CA 2.536 54.732 52.037 0.264 0.000 0.631 129 A CB -0.981 18.036 19.000 0.028 0.000 0.814 129 A HN 0.764 nan 8.150 nan 0.000 0.446 130 S N -0.837 114.933 115.700 0.117 0.000 2.474 130 S HA 0.092 4.562 4.470 -0.000 0.000 0.235 130 S C 1.620 176.281 174.600 0.102 0.000 0.997 130 S CA 1.025 59.284 58.200 0.100 0.000 0.949 130 S CB -0.587 62.640 63.200 0.044 0.000 0.766 130 S HN 0.673 nan 8.310 nan 0.000 0.517 131 G N 0.685 109.555 108.800 0.118 0.000 3.042 131 G HA2 0.436 4.396 3.960 -0.000 0.000 0.212 131 G HA3 0.436 4.396 3.960 -0.000 0.000 0.212 131 G C 0.208 175.186 174.900 0.129 0.000 1.166 131 G CA -0.335 44.832 45.100 0.112 0.000 0.767 131 G HN 0.463 nan 8.290 nan 0.000 0.546 132 L N 0.267 121.586 121.223 0.159 0.000 2.330 132 L HA 0.575 4.915 4.340 -0.000 0.000 0.271 132 L C -0.483 176.409 176.870 0.037 0.000 1.013 132 L CA -1.071 53.841 54.840 0.119 0.000 0.816 132 L CB 2.350 44.515 42.059 0.177 0.000 1.287 132 L HN -0.140 nan 8.230 nan 0.000 0.435 133 I N 3.263 123.813 120.570 -0.033 0.000 2.388 133 I HA 0.263 4.433 4.170 -0.000 0.000 0.281 133 I C -1.929 174.064 176.117 -0.207 0.000 1.046 133 I CA -1.640 59.605 61.300 -0.093 0.000 1.187 133 I CB 1.053 39.026 38.000 -0.046 0.000 1.351 133 I HN 0.375 nan 8.210 nan 0.000 0.472 134 P HA 0.167 nan 4.420 nan 0.000 0.271 134 P C 0.297 177.428 177.300 -0.281 0.000 1.218 134 P CA -0.082 62.686 63.100 -0.554 0.000 0.780 134 P CB 0.891 31.934 31.700 -1.095 0.000 0.901 135 G N 0.941 109.616 108.800 -0.207 0.000 2.667 135 G HA2 0.130 4.090 3.960 -0.000 0.000 0.250 135 G HA3 0.130 4.090 3.960 -0.000 0.000 0.250 135 G C 1.018 175.855 174.900 -0.104 0.000 1.212 135 G CA -0.224 44.804 45.100 -0.120 0.000 0.874 135 G HN 0.460 nan 8.290 nan 0.000 0.561 136 T N 0.309 114.828 114.554 -0.059 0.000 2.684 136 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 136 T C 1.866 176.557 174.700 -0.014 0.000 1.036 136 T CA 1.814 63.895 62.100 -0.033 0.000 1.148 136 T CB -0.185 68.676 68.868 -0.013 0.000 0.863 136 T HN 0.505 nan 8.240 nan 0.000 0.436 137 D N 0.489 120.888 120.400 -0.003 0.000 2.123 137 D HA 0.013 4.653 4.640 -0.000 0.000 0.200 137 D C 2.054 178.366 176.300 0.022 0.000 0.976 137 D CA 0.605 54.628 54.000 0.039 0.000 0.831 137 D CB -0.297 40.529 40.800 0.043 0.000 0.974 137 D HN 0.264 nan 8.370 nan 0.000 0.469 138 I N 1.056 121.634 120.570 0.012 0.000 2.439 138 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 138 I C 2.146 178.335 176.117 0.121 0.000 1.139 138 I CA 1.105 62.456 61.300 0.085 0.000 1.438 138 I CB 0.012 38.037 38.000 0.041 0.000 1.085 138 I HN -0.174 nan 8.210 nan 0.000 0.427 139 K N 0.293 120.696 120.400 0.006 0.000 2.026 139 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 139 K C 1.710 178.328 176.600 0.030 0.000 1.048 139 K CA 1.982 58.297 56.287 0.047 0.000 0.929 139 K CB -0.175 32.301 32.500 -0.039 0.000 0.713 139 K HN 0.258 nan 8.250 nan 0.000 0.439 140 D N -0.223 120.144 120.400 -0.055 0.000 2.123 140 D HA -0.199 4.441 4.640 -0.000 0.000 0.196 140 D C 1.747 177.796 176.300 -0.418 0.000 0.992 140 D CA 0.928 54.834 54.000 -0.157 0.000 0.833 140 D CB -0.361 40.383 40.800 -0.093 0.000 0.954 140 D HN 0.246 nan 8.370 nan 0.000 0.455 141 Y N 1.602 121.448 120.300 -0.755 0.000 2.114 141 Y HA -0.120 4.430 4.550 -0.000 0.000 0.284 141 Y C 2.272 178.087 175.900 -0.141 0.000 1.143 141 Y CA 1.214 58.895 58.100 -0.699 0.000 1.135 141 Y CB -0.898 37.366 38.460 -0.326 0.000 0.980 141 Y HN -0.053 nan 8.280 nan 0.000 0.499 142 A N 0.047 122.898 122.820 0.052 0.000 1.933 142 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 142 A C 1.996 179.543 177.584 -0.061 0.000 1.175 142 A CA 1.866 53.846 52.037 -0.095 0.000 0.628 142 A CB -0.748 18.217 19.000 -0.059 0.000 0.814 142 A HN 0.467 nan 8.150 nan 0.000 0.444 143 D N -1.674 118.737 120.400 0.019 0.000 2.117 143 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 143 D C 1.649 178.016 176.300 0.111 0.000 0.987 143 D CA 1.405 55.430 54.000 0.042 0.000 0.829 143 D CB -0.423 40.409 40.800 0.054 0.000 0.961 143 D HN 0.573 nan 8.370 nan 0.000 0.460 144 Y N 1.924 122.240 120.300 0.026 0.000 2.145 144 Y HA -0.163 4.387 4.550 -0.000 0.000 0.286 144 Y C 2.071 178.055 175.900 0.140 0.000 1.145 144 Y CA 1.567 59.754 58.100 0.146 0.000 1.148 144 Y CB -0.144 38.455 38.460 0.232 0.000 0.981 144 Y HN -0.007 nan 8.280 nan 0.000 0.507 145 E N -0.329 119.883 120.200 0.020 0.000 2.077 145 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 145 E C 2.334 178.776 176.600 -0.264 0.000 0.989 145 E CA 1.014 57.300 56.400 -0.190 0.000 0.800 145 E CB -0.330 29.205 29.700 -0.275 0.000 0.746 145 E HN 0.551 nan 8.360 nan 0.000 0.452 146 A N 0.869 123.574 122.820 -0.192 0.000 1.930 146 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 146 A C 2.027 179.532 177.584 -0.132 0.000 1.175 146 A CA 1.309 53.236 52.037 -0.183 0.000 0.627 146 A CB -0.680 18.240 19.000 -0.133 0.000 0.815 146 A HN 0.424 nan 8.150 nan 0.000 0.443 147 Y N 0.891 121.076 120.300 -0.191 0.000 2.114 147 Y HA -0.193 4.357 4.550 -0.000 0.000 0.284 147 Y C 2.223 177.985 175.900 -0.230 0.000 1.143 147 Y CA 1.969 59.963 58.100 -0.177 0.000 1.135 147 Y CB -0.663 37.713 38.460 -0.140 0.000 0.980 147 Y HN 0.045 nan 8.280 nan 0.000 0.499 148 V N 1.021 120.563 119.914 -0.620 0.000 2.287 148 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 148 V C 2.780 178.607 176.094 -0.444 0.000 1.053 148 V CA 2.073 63.996 62.300 -0.629 0.000 1.027 148 V CB -1.770 29.775 31.823 -0.464 0.000 0.646 148 V HN 0.600 nan 8.190 nan 0.000 0.447 149 A N 0.193 122.778 122.820 -0.392 0.000 1.902 149 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 149 A C 2.296 179.699 177.584 -0.302 0.000 1.181 149 A CA 2.018 53.826 52.037 -0.381 0.000 0.623 149 A CB -0.904 17.848 19.000 -0.413 0.000 0.818 149 A HN 0.568 nan 8.150 nan 0.000 0.443 150 G N -2.414 106.226 108.800 -0.266 0.000 2.796 150 G HA2 0.248 4.208 3.960 -0.000 0.000 0.210 150 G HA3 0.248 4.208 3.960 -0.000 0.000 0.210 150 G C 1.276 176.069 174.900 -0.177 0.000 1.146 150 G CA 1.024 46.011 45.100 -0.188 0.000 0.779 150 G HN 0.469 nan 8.290 nan 0.000 0.535 151 S N -0.565 114.968 115.700 -0.279 0.000 2.593 151 S HA 0.414 4.884 4.470 -0.000 0.000 0.235 151 S C 0.533 174.975 174.600 -0.264 0.000 1.059 151 S CA -0.353 57.694 58.200 -0.256 0.000 0.953 151 S CB 0.443 63.466 63.200 -0.295 0.000 0.897 151 S HN 0.098 nan 8.310 nan 0.000 0.507 152 L N 1.108 122.142 121.223 -0.314 0.000 2.331 152 L HA 0.735 5.075 4.340 -0.000 0.000 0.268 152 L C 0.350 177.222 176.870 0.002 0.000 1.015 152 L CA -1.250 53.490 54.840 -0.167 0.000 0.807 152 L CB 0.770 42.671 42.059 -0.263 0.000 1.293 152 L HN 0.087 nan 8.230 nan 0.000 0.451 153 A N 0.482 123.406 122.820 0.173 0.000 2.520 153 A HA 0.129 4.449 4.320 -0.000 0.000 0.235 153 A C 1.289 178.918 177.584 0.075 0.000 1.065 153 A CA 0.101 52.214 52.037 0.126 0.000 0.764 153 A CB 0.228 19.306 19.000 0.130 0.000 1.002 153 A HN 0.839 nan 8.150 nan 0.000 0.502 154 S N 2.291 118.002 115.700 0.019 0.000 2.372 154 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 154 S C -0.616 174.021 174.600 0.063 0.000 1.044 154 S CA 2.251 60.495 58.200 0.073 0.000 1.050 154 S CB -1.241 62.032 63.200 0.122 0.000 0.901 154 S HN 0.761 nan 8.310 nan 0.000 0.447 155 P HA -0.016 nan 4.420 nan 0.000 0.222 155 P C 0.152 177.379 177.300 -0.122 0.000 1.147 155 P CA 0.764 63.747 63.100 -0.195 0.000 0.790 155 P CB -0.081 31.436 31.700 -0.305 0.000 0.780 159 V N 1.050 121.122 119.914 0.263 0.000 2.270 159 V HA -0.063 4.057 4.120 -0.000 0.000 0.245 159 V C 1.624 177.931 176.094 0.355 0.000 1.043 159 V CA 2.169 64.671 62.300 0.336 0.000 1.014 159 V CB -0.452 31.581 31.823 0.350 0.000 0.645 159 V HN 0.486 nan 8.190 nan 0.000 0.447 163 P HA -0.192 nan 4.420 nan 0.000 0.215 163 P C 1.700 179.201 177.300 0.335 0.000 1.157 163 P CA 2.252 65.439 63.100 0.145 0.000 0.874 163 P CB -0.213 31.435 31.700 -0.088 0.000 0.790 164 C N -1.105 118.382 119.300 0.313 0.000 2.432 164 C HA 0.007 4.467 4.460 -0.000 0.000 0.282 164 C C 2.205 177.288 174.990 0.154 0.000 1.388 164 C CA 0.412 59.570 59.018 0.234 0.000 1.777 164 C CB -1.726 26.084 27.740 0.118 0.000 1.882 164 C HN 0.212 nan 8.230 nan 0.000 0.520 165 E N -1.027 119.319 120.200 0.243 0.000 2.170 165 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 165 E C 1.618 178.387 176.600 0.282 0.000 0.981 165 E CA 1.004 57.559 56.400 0.258 0.000 0.830 165 E CB -0.220 29.660 29.700 0.299 0.000 0.775 165 E HN 0.863 nan 8.360 nan 0.000 0.470 166 Y N 0.699 121.121 120.300 0.204 0.000 2.396 166 Y HA 0.007 4.557 4.550 -0.000 0.000 0.292 166 Y C 2.035 178.044 175.900 0.181 0.000 1.128 166 Y CA 0.231 58.400 58.100 0.115 0.000 1.194 166 Y CB 0.047 38.498 38.460 -0.016 0.000 1.124 166 Y HN -0.041 nan 8.280 nan 0.000 0.543 167 L N -0.583 120.856 121.223 0.361 0.000 2.012 167 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 167 L C 1.674 178.842 176.870 0.496 0.000 1.073 167 L CA 2.030 57.149 54.840 0.465 0.000 0.748 167 L CB -0.970 41.450 42.059 0.601 0.000 0.891 167 L HN 0.297 nan 8.230 nan 0.000 0.431 168 W N 0.237 121.682 121.300 0.243 0.000 2.355 168 W HA -0.041 4.619 4.660 -0.000 0.000 0.309 168 W C -0.185 176.424 176.519 0.149 0.000 1.206 168 W CA 1.233 58.748 57.345 0.285 0.000 1.284 168 W CB -2.397 27.223 29.460 0.266 0.000 1.145 168 W HN 0.225 nan 8.180 nan 0.000 0.502 169 P HA -0.215 nan 4.420 nan 0.000 0.217 169 P C 1.381 178.705 177.300 0.041 0.000 1.150 169 P CA 1.869 65.009 63.100 0.068 0.000 0.832 169 P CB -0.445 31.224 31.700 -0.051 0.000 0.787 170 W N 0.490 121.639 121.300 -0.253 0.000 2.358 170 W HA -0.158 4.502 4.660 -0.000 0.000 0.303 170 W C 1.904 178.439 176.519 0.026 0.000 1.208 170 W CA 1.265 58.489 57.345 -0.201 0.000 1.274 170 W CB -0.578 28.661 29.460 -0.368 0.000 1.138 170 W HN -0.249 nan 8.180 nan 0.000 0.515 171 I N 0.860 121.552 120.570 0.204 0.000 2.179 171 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 171 I C 2.547 178.655 176.117 -0.015 0.000 1.088 171 I CA 1.749 62.994 61.300 -0.092 0.000 1.357 171 I CB -2.000 35.779 38.000 -0.369 0.000 1.051 171 I HN 0.124 nan 8.210 nan 0.000 0.409 172 A N 1.361 124.322 122.820 0.236 0.000 1.883 172 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 172 A C 2.071 179.722 177.584 0.111 0.000 1.186 172 A CA 2.053 54.266 52.037 0.293 0.000 0.624 172 A CB -0.761 18.387 19.000 0.248 0.000 0.822 172 A HN 0.436 nan 8.150 nan 0.000 0.444 173 N N -1.181 117.533 118.700 0.023 0.000 2.166 173 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 173 N C 1.395 176.856 175.510 -0.083 0.000 1.019 173 N CA 1.392 54.423 53.050 -0.032 0.000 0.856 173 N CB -0.593 37.863 38.487 -0.050 0.000 0.993 173 N HN 0.555 nan 8.380 nan 0.000 0.426 174 F N 1.449 121.205 119.950 -0.324 0.000 2.113 174 F HA 0.020 4.547 4.527 -0.000 0.000 0.297 174 F C 1.882 177.629 175.800 -0.088 0.000 1.103 174 F CA 1.069 58.874 58.000 -0.324 0.000 1.248 174 F CB -0.204 38.412 39.000 -0.639 0.000 0.999 174 F HN -0.074 nan 8.300 nan 0.000 0.475 175 L N -0.026 121.313 121.223 0.194 0.000 2.552 175 L HA -0.090 4.250 4.340 -0.000 0.000 0.227 175 L C 1.970 178.914 176.870 0.123 0.000 1.146 175 L CA 0.633 55.594 54.840 0.202 0.000 0.858 175 L CB -0.792 41.334 42.059 0.112 0.000 0.969 175 L HN 0.176 nan 8.230 nan 0.000 0.451 176 D N 1.175 121.605 120.400 0.050 0.000 2.106 176 D HA -0.196 4.444 4.640 -0.000 0.000 0.191 176 D C 2.025 178.309 176.300 -0.026 0.000 0.997 176 D CA 1.781 55.792 54.000 0.019 0.000 0.834 176 D CB -0.031 40.766 40.800 -0.006 0.000 0.956 176 D HN 0.244 nan 8.370 nan 0.000 0.448 177 G N -2.092 106.644 108.800 -0.107 0.000 2.679 177 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.212 177 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.212 177 G C 0.914 175.622 174.900 -0.320 0.000 1.137 177 G CA 0.273 45.236 45.100 -0.230 0.000 0.787 177 G HN 0.334 nan 8.290 nan 0.000 0.534 178 Y N 0.163 120.406 120.300 -0.095 0.000 2.444 178 Y HA 0.251 4.801 4.550 -0.000 0.000 0.249 178 Y C 0.712 176.589 175.900 -0.038 0.000 1.134 178 Y CA 0.065 58.129 58.100 -0.061 0.000 1.261 178 Y CB 0.877 39.311 38.460 -0.043 0.000 1.143 178 Y HN -0.050 nan 8.280 nan 0.000 0.523 179 T N 2.817 117.418 114.554 0.079 0.000 2.864 179 T HA 0.321 4.671 4.350 -0.000 0.000 0.310 179 T C -2.736 171.973 174.700 0.016 0.000 1.040 179 T CA -1.715 60.413 62.100 0.047 0.000 0.977 179 T CB 1.355 70.251 68.868 0.047 0.000 0.976 179 T HN -0.231 nan 8.240 nan 0.000 0.459 180 P HA 0.078 nan 4.420 nan 0.000 0.266 180 P C 1.356 178.656 177.300 0.001 0.000 1.195 180 P CA -0.176 62.923 63.100 -0.002 0.000 0.768 180 P CB 0.453 32.152 31.700 -0.001 0.000 0.838 181 T N -1.786 112.768 114.554 -0.001 0.000 2.881 181 T HA -0.119 4.231 4.350 -0.000 0.000 0.270 181 T C 1.000 175.704 174.700 0.008 0.000 1.068 181 T CA 1.181 63.285 62.100 0.006 0.000 1.131 181 T CB -0.619 68.252 68.868 0.006 0.000 0.871 181 T HN 0.256 nan 8.240 nan 0.000 0.479 182 N N 1.998 120.700 118.700 0.004 0.000 2.276 182 N HA 0.161 4.901 4.740 -0.000 0.000 0.212 182 N C 0.247 175.757 175.510 0.000 0.000 1.127 182 N CA 0.104 53.156 53.050 0.004 0.000 0.834 182 N CB 0.493 38.981 38.487 0.002 0.000 1.014 182 N HN 0.694 nan 8.380 nan 0.000 0.491 183 S N -0.341 115.359 115.700 0.001 0.000 2.632 183 S HA 0.223 4.693 4.470 -0.000 0.000 0.271 183 S C 1.276 175.869 174.600 -0.013 0.000 1.260 183 S CA -0.666 57.535 58.200 0.001 0.000 1.010 183 S CB 1.559 64.766 63.200 0.011 0.000 0.965 183 S HN 0.032 nan 8.310 nan 0.000 0.534 184 L N 0.649 121.855 121.223 -0.027 0.000 2.141 184 L HA 0.134 4.474 4.340 -0.000 0.000 0.209 184 L C 0.927 177.655 176.870 -0.236 0.000 1.094 184 L CA 1.645 56.408 54.840 -0.129 0.000 0.763 184 L CB -0.629 41.310 42.059 -0.201 0.000 0.908 184 L HN 0.842 nan 8.230 nan 0.000 0.437 185 Y N -2.019 118.187 120.300 -0.157 0.000 2.658 185 Y HA 0.187 4.737 4.550 -0.000 0.000 0.276 185 Y C 1.990 177.572 175.900 -0.530 0.000 1.167 185 Y CA -0.317 57.488 58.100 -0.492 0.000 1.230 185 Y CB -0.080 38.090 38.460 -0.484 0.000 1.144 185 Y HN 0.052 nan 8.280 nan 0.000 0.529 186 R N 1.306 121.714 120.500 -0.153 0.000 2.127 186 R HA -0.222 4.118 4.340 -0.000 0.000 0.238 186 R C 1.746 177.950 176.300 -0.161 0.000 1.134 186 R CA 2.027 58.071 56.100 -0.094 0.000 0.975 186 R CB -1.143 29.147 30.300 -0.017 0.000 0.865 186 R HN 0.464 nan 8.270 nan 0.000 0.447 187 F N -2.131 117.713 119.950 -0.178 0.000 2.192 187 F HA -0.149 4.378 4.527 -0.000 0.000 0.301 187 F C 1.903 177.379 175.800 -0.539 0.000 1.079 187 F CA 0.867 58.568 58.000 -0.498 0.000 1.303 187 F CB -1.227 37.274 39.000 -0.831 0.000 1.024 187 F HN 0.072 nan 8.300 nan 0.000 0.494 188 W N 1.461 122.148 121.300 -1.021 0.000 2.358 188 W HA -0.158 4.502 4.660 -0.000 0.000 0.303 188 W C 2.167 178.657 176.519 -0.049 0.000 1.208 188 W CA 1.890 58.997 57.345 -0.397 0.000 1.274 188 W CB -0.088 29.182 29.460 -0.316 0.000 1.138 188 W HN -0.017 nan 8.180 nan 0.000 0.515 189 I N 0.591 121.293 120.570 0.220 0.000 2.179 189 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 189 I C 2.208 178.391 176.117 0.109 0.000 1.088 189 I CA 1.611 63.033 61.300 0.204 0.000 1.357 189 I CB -1.710 36.374 38.000 0.140 0.000 1.051 189 I HN 0.067 nan 8.210 nan 0.000 0.409 190 E N -0.210 120.039 120.200 0.082 0.000 2.072 190 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 190 E C 2.150 178.925 176.600 0.290 0.000 0.985 190 E CA 1.075 57.570 56.400 0.157 0.000 0.801 190 E CB -0.323 29.484 29.700 0.179 0.000 0.750 190 E HN 0.534 nan 8.360 nan 0.000 0.452 191 W N 1.171 122.507 121.300 0.059 0.000 2.518 191 W HA 0.077 4.737 4.660 -0.000 0.000 0.273 191 W C 1.661 178.126 176.519 -0.091 0.000 1.247 191 W CA 0.143 57.496 57.345 0.015 0.000 1.288 191 W CB -0.593 28.919 29.460 0.085 0.000 1.107 191 W HN 0.101 nan 8.180 nan 0.000 0.586 192 N N -1.095 117.633 118.700 0.046 0.000 2.294 192 N HA 0.071 4.811 4.740 -0.000 0.000 0.186 192 N C 1.075 176.580 175.510 -0.008 0.000 1.107 192 N CA 0.506 53.508 53.050 -0.080 0.000 0.884 192 N CB 0.752 38.985 38.487 -0.424 0.000 1.030 192 N HN -0.044 nan 8.380 nan 0.000 0.482 193 G N -0.605 108.216 108.800 0.035 0.000 2.525 193 G HA2 0.538 4.498 3.960 -0.000 0.000 0.287 193 G HA3 0.538 4.498 3.960 -0.000 0.000 0.287 193 G C 0.421 175.340 174.900 0.032 0.000 1.350 193 G CA 0.312 45.438 45.100 0.044 0.000 1.039 193 G HN 0.330 nan 8.290 nan 0.000 0.513 194 G N -1.890 106.929 108.800 0.031 0.000 2.548 194 G HA2 0.071 4.031 3.960 -0.000 0.000 0.208 194 G HA3 0.071 4.031 3.960 -0.000 0.000 0.208 194 G C -0.049 174.864 174.900 0.021 0.000 1.308 194 G CA -0.073 45.045 45.100 0.031 0.000 0.924 194 G HN 1.188 nan 8.290 nan 0.000 0.540 195 T N 3.568 118.138 114.554 0.027 0.000 2.779 195 T HA 0.500 4.850 4.350 -0.000 0.000 0.296 195 T C -1.795 172.852 174.700 -0.089 0.000 0.938 195 T CA 0.091 62.206 62.100 0.025 0.000 1.119 195 T CB 1.482 70.399 68.868 0.082 0.000 0.891 195 T HN 0.548 nan 8.240 nan 0.000 0.526 196 P HA 0.214 nan 4.420 nan 0.000 0.230 196 P C 0.071 177.094 177.300 -0.462 0.000 1.791 196 P CA -0.245 62.664 63.100 -0.318 0.000 1.020 196 P CB -0.316 31.210 31.700 -0.290 0.000 1.977 197 N N 0.943 119.518 118.700 -0.207 0.000 2.223 197 N HA -0.129 4.611 4.740 -0.000 0.000 0.185 197 N C 2.201 177.712 175.510 0.002 0.000 1.016 197 N CA 1.613 54.626 53.050 -0.062 0.000 0.863 197 N CB -0.410 38.088 38.487 0.018 0.000 0.983 197 N HN 0.311 nan 8.380 nan 0.000 0.429 198 G N 0.485 109.289 108.800 0.006 0.000 2.418 198 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 198 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 198 G C 1.580 176.573 174.900 0.155 0.000 1.158 198 G CA 0.891 46.045 45.100 0.090 0.000 0.771 198 G HN 0.395 nan 8.290 nan 0.000 0.545 199 A N 0.150 123.051 122.820 0.135 0.000 1.877 199 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 199 A C 2.274 179.975 177.584 0.196 0.000 1.186 199 A CA 1.603 53.799 52.037 0.265 0.000 0.620 199 A CB -0.657 18.584 19.000 0.402 0.000 0.822 199 A HN 0.345 nan 8.150 nan 0.000 0.443 200 Y N 0.186 120.443 120.300 -0.070 0.000 2.165 200 Y HA -0.119 4.431 4.550 -0.000 0.000 0.286 200 Y C 1.817 177.606 175.900 -0.184 0.000 1.155 200 Y CA 0.554 58.449 58.100 -0.342 0.000 1.164 200 Y CB -1.201 37.134 38.460 -0.208 0.000 0.978 200 Y HN 0.527 nan 8.280 nan 0.000 0.513 207 E N 0.536 120.745 120.200 0.015 0.000 2.160 207 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 207 E C 1.785 178.358 176.600 -0.044 0.000 0.991 207 E CA 2.102 58.499 56.400 -0.005 0.000 0.810 207 E CB -0.065 29.623 29.700 -0.019 0.000 0.742 207 E HN 0.689 nan 8.360 nan 0.000 0.466 208 Q N -1.491 118.264 119.800 -0.075 0.000 2.364 208 Q HA -0.117 4.223 4.340 -0.000 0.000 0.207 208 Q C 0.604 176.338 176.000 -0.444 0.000 0.970 208 Q CA 0.864 56.527 55.803 -0.232 0.000 0.888 208 Q CB 0.075 28.652 28.738 -0.269 0.000 0.951 208 Q HN 0.447 nan 8.270 nan 0.000 0.469 209 Y N -1.148 119.094 120.300 -0.097 0.000 2.584 209 Y HA 0.211 4.761 4.550 -0.000 0.000 0.254 209 Y C 1.756 177.601 175.900 -0.092 0.000 1.177 209 Y CA -0.457 57.584 58.100 -0.099 0.000 1.216 209 Y CB 0.360 38.746 38.460 -0.123 0.000 1.172 209 Y HN -0.042 nan 8.280 nan 0.000 0.529 210 R N 0.862 121.369 120.500 0.012 0.000 2.096 210 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 210 R C 0.971 177.269 176.300 -0.003 0.000 1.127 210 R CA 2.082 58.184 56.100 0.004 0.000 0.968 210 R CB -0.058 30.241 30.300 -0.001 0.000 0.861 210 R HN 0.336 nan 8.270 nan 0.000 0.440 211 D N -0.076 120.313 120.400 -0.019 0.000 2.348 211 D HA -0.091 4.549 4.640 -0.000 0.000 0.216 211 D C 1.052 177.352 176.300 -0.001 0.000 0.970 211 D CA 0.749 54.742 54.000 -0.013 0.000 0.889 211 D CB 0.213 40.996 40.800 -0.029 0.000 0.912 211 D HN 0.077 nan 8.370 nan 0.000 0.524 212 K N 0.415 120.820 120.400 0.008 0.000 2.426 212 K HA 0.177 4.497 4.320 -0.000 0.000 0.193 212 K C 0.886 177.473 176.600 -0.020 0.000 1.028 212 K CA 0.087 56.386 56.287 0.019 0.000 1.047 212 K CB 0.277 32.828 32.500 0.086 0.000 0.821 212 K HN 0.348 nan 8.250 nan 0.000 0.513 213 I N -3.778 116.769 120.570 -0.038 0.000 3.108 213 I HA 0.435 4.605 4.170 -0.000 0.000 0.312 213 I C -0.900 175.265 176.117 0.079 0.000 1.095 213 I CA -1.239 60.030 61.300 -0.052 0.000 1.000 213 I CB 1.976 39.767 38.000 -0.349 0.000 1.229 213 I HN -0.293 nan 8.210 nan 0.000 0.454 214 D N 2.466 122.994 120.400 0.213 0.000 2.347 214 D HA 0.159 4.799 4.640 -0.000 0.000 0.235 214 D C 0.574 176.990 176.300 0.194 0.000 1.149 214 D CA 0.076 54.188 54.000 0.186 0.000 0.850 214 D CB 1.405 42.326 40.800 0.201 0.000 1.061 214 D HN 0.644 nan 8.370 nan 0.000 0.487 215 E N 2.200 122.472 120.200 0.120 0.000 2.204 215 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 215 E C 0.683 177.343 176.600 0.099 0.000 0.989 215 E CA 0.739 57.201 56.400 0.103 0.000 0.824 215 E CB 0.387 30.124 29.700 0.061 0.000 0.756 215 E HN 0.517 nan 8.360 nan 0.000 0.477 216 D N 0.762 121.213 120.400 0.085 0.000 2.117 216 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 216 D C 1.776 178.123 176.300 0.078 0.000 0.982 216 D CA 0.972 55.012 54.000 0.067 0.000 0.828 216 D CB -0.106 40.724 40.800 0.050 0.000 0.967 216 D HN 0.064 nan 8.370 nan 0.000 0.464 217 K N 0.716 121.172 120.400 0.092 0.000 2.057 217 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 217 K C 2.023 178.687 176.600 0.106 0.000 1.049 217 K CA 1.174 57.492 56.287 0.052 0.000 0.931 217 K CB -0.028 32.452 32.500 -0.032 0.000 0.714 217 K HN 0.009 nan 8.250 nan 0.000 0.440 218 A N 0.702 123.669 122.820 0.244 0.000 1.908 218 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 218 A C 2.235 179.946 177.584 0.211 0.000 1.181 218 A CA 1.839 54.051 52.037 0.292 0.000 0.627 218 A CB -0.755 18.409 19.000 0.274 0.000 0.818 218 A HN 0.185 nan 8.150 nan 0.000 0.445 219 V N 0.151 120.147 119.914 0.136 0.000 2.295 219 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 219 V C 2.570 178.753 176.094 0.148 0.000 1.049 219 V CA 2.334 64.701 62.300 0.112 0.000 1.024 219 V CB -0.730 31.124 31.823 0.052 0.000 0.648 219 V HN 0.810 nan 8.190 nan 0.000 0.447 220 E N 0.095 120.365 120.200 0.115 0.000 2.085 220 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 220 E C 2.199 178.894 176.600 0.158 0.000 0.994 220 E CA 1.920 58.379 56.400 0.099 0.000 0.801 220 E CB -0.173 29.570 29.700 0.071 0.000 0.743 220 E HN 0.624 nan 8.360 nan 0.000 0.453 221 I N 0.103 120.808 120.570 0.225 0.000 2.202 221 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 221 I C 2.340 178.674 176.117 0.362 0.000 1.091 221 I CA 0.879 62.386 61.300 0.344 0.000 1.368 221 I CB -0.305 37.855 38.000 0.266 0.000 1.058 221 I HN 0.162 nan 8.210 nan 0.000 0.410 222 F N 2.171 122.223 119.950 0.171 0.000 2.134 222 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 222 F C 2.309 178.161 175.800 0.088 0.000 1.097 222 F CA 1.697 59.785 58.000 0.147 0.000 1.264 222 F CB -0.309 38.752 39.000 0.103 0.000 1.001 222 F HN 0.069 nan 8.300 nan 0.000 0.479 223 N N -0.154 118.702 118.700 0.259 0.000 2.166 223 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 223 N C 1.796 177.251 175.510 -0.091 0.000 1.019 223 N CA 1.964 55.055 53.050 0.069 0.000 0.856 223 N CB -0.981 37.536 38.487 0.051 0.000 0.993 223 N HN 0.292 nan 8.380 nan 0.000 0.426 224 T N 1.036 115.535 114.554 -0.091 0.000 2.708 224 T HA 0.003 4.353 4.350 -0.000 0.000 0.266 224 T C 1.152 175.680 174.700 -0.287 0.000 1.037 224 T CA 1.109 63.028 62.100 -0.302 0.000 1.146 224 T CB -0.380 68.234 68.868 -0.423 0.000 0.865 224 T HN 0.377 nan 8.240 nan 0.000 0.435 228 Y N 2.851 122.908 120.300 -0.404 0.000 2.242 228 Y HA 0.077 4.627 4.550 -0.000 0.000 0.291 228 Y C 2.332 177.965 175.900 -0.445 0.000 1.137 228 Y CA 1.189 58.964 58.100 -0.542 0.000 1.181 228 Y CB -0.066 37.762 38.460 -1.053 0.000 0.989 228 Y HN 0.044 nan 8.280 nan 0.000 0.527 229 E N -0.193 119.878 120.200 -0.215 0.000 2.058 229 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 229 E C 2.272 178.962 176.600 0.151 0.000 0.997 229 E CA 1.161 57.605 56.400 0.073 0.000 0.801 229 E CB -0.679 29.179 29.700 0.264 0.000 0.746 229 E HN 0.369 nan 8.360 nan 0.000 0.450 230 L N 1.715 122.987 121.223 0.082 0.000 2.017 230 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 230 L C 2.050 178.954 176.870 0.056 0.000 1.073 230 L CA 1.902 56.796 54.840 0.091 0.000 0.745 230 L CB -0.309 41.749 42.059 -0.001 0.000 0.894 230 L HN -0.068 nan 8.230 nan 0.000 0.432 231 K N -1.167 119.229 120.400 -0.005 0.000 2.057 231 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 231 K C 1.960 178.557 176.600 -0.005 0.000 1.049 231 K CA 1.579 57.864 56.287 -0.003 0.000 0.931 231 K CB -0.366 32.138 32.500 0.007 0.000 0.714 231 K HN 0.250 nan 8.250 nan 0.000 0.440 232 V N 0.858 120.751 119.914 -0.035 0.000 2.255 232 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 232 V C 2.019 177.982 176.094 -0.218 0.000 1.051 232 V CA 1.811 64.027 62.300 -0.140 0.000 1.018 232 V CB -0.515 31.183 31.823 -0.210 0.000 0.641 232 V HN 0.165 nan 8.190 nan 0.000 0.445 233 F N 0.605 120.490 119.950 -0.108 0.000 2.216 233 F HA -0.147 4.380 4.527 -0.000 0.000 0.300 233 F C 2.573 178.293 175.800 -0.133 0.000 1.085 233 F CA 1.809 59.677 58.000 -0.220 0.000 1.326 233 F CB -1.232 37.653 39.000 -0.192 0.000 1.027 233 F HN 0.096 nan 8.300 nan 0.000 0.497 234 T N -0.881 113.729 114.554 0.093 0.000 2.746 234 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 234 T C 2.214 176.925 174.700 0.018 0.000 1.039 234 T CA 1.745 63.873 62.100 0.047 0.000 1.142 234 T CB -0.514 68.369 68.868 0.026 0.000 0.866 234 T HN 0.374 nan 8.240 nan 0.000 0.444 235 S N 1.713 117.410 115.700 -0.004 0.000 2.489 235 S HA -0.042 4.428 4.470 -0.000 0.000 0.228 235 S C 2.231 176.824 174.600 -0.012 0.000 0.995 235 S CA 0.934 59.127 58.200 -0.012 0.000 0.934 235 S CB -0.529 62.659 63.200 -0.020 0.000 0.771 235 S HN 0.570 nan 8.310 nan 0.000 0.522 236 S N 2.440 118.127 115.700 -0.022 0.000 2.400 236 S HA -0.149 4.321 4.470 -0.000 0.000 0.232 236 S C 1.818 176.450 174.600 0.054 0.000 1.025 236 S CA 1.545 59.741 58.200 -0.007 0.000 0.993 236 S CB -1.477 61.694 63.200 -0.049 0.000 0.808 236 S HN 0.796 nan 8.310 nan 0.000 0.478 237 T N -0.966 113.622 114.554 0.056 0.000 3.069 237 T HA 0.439 4.789 4.350 -0.000 0.000 0.252 237 T C 0.498 175.212 174.700 0.023 0.000 1.053 237 T CA -0.420 61.708 62.100 0.046 0.000 0.964 237 T CB -0.538 68.347 68.868 0.028 0.000 1.005 237 T HN 0.427 nan 8.240 nan 0.000 0.532 238 I N 2.524 123.105 120.570 0.017 0.000 2.269 238 I HA 0.289 4.459 4.170 -0.000 0.000 0.293 238 I C 0.730 176.854 176.117 0.013 0.000 1.106 238 I CA -0.412 60.894 61.300 0.010 0.000 1.248 238 I CB 0.849 38.851 38.000 0.004 0.000 1.444 238 I HN 0.143 nan 8.210 nan 0.000 0.497 239 L N 4.278 125.512 121.223 0.018 0.000 2.592 239 L HA 0.105 4.445 4.340 -0.000 0.000 0.227 239 L C 1.180 178.060 176.870 0.017 0.000 1.127 239 L CA 0.078 54.932 54.840 0.023 0.000 0.884 239 L CB -0.486 41.594 42.059 0.034 0.000 1.065 239 L HN 0.547 nan 8.230 nan 0.000 0.457 240 T N 0.000 114.561 114.554 0.012 0.000 3.816 240 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 240 T CA 0.000 62.105 62.100 0.008 0.000 1.349 240 T CB 0.000 68.871 68.868 0.005 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658